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DOE OSTI2020

Materials Data on Li(Mg4Al3)4 by Materials Project

Li(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Li–Mg bond distances ranging from 2.98–3.14 Å. There are a spread of Li–Al bond distances ranging from 2.87–3.22 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Li, three Mg, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.13 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.03 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.12 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Mg4Al3)4 by Materials Project

Nd(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.40 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Nd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.29 Å. The Mg–Nd bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.80–3.20 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Nd, and twelve Al atoms. The Mg–Nd bond length is 3.36 Å. There are three shorter (3.17 Å) and nine longer (3.24 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Nd, and five Al atoms. There are two shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Nd bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.19 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.29 Å. Nd is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.25 Å) and three longer (3.28 Å) Nd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Nd, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Nd, and three Al atoms. There are one shorter (2.73 Å) and one longer (2.83 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Mg4Al3)4 by Materials Project

Y(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.12 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to five Mg, one Y, and five Al atoms. There are two shorter (3.16 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Y, and twelve Al atoms. The Mg–Y bond length is 3.32 Å. There are a spread of Mg–Al bond distances ranging from 3.19–3.24 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Mg, one Y, and five Al atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.29 Å. Y is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.22 Å) and three longer (3.25 Å) Y–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Y, and three Al atoms. There are one shorter (2.68 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Y, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.80 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(Mg4Al3)4 by Materials Project

Th(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.40 Å. There are two shorter (3.08 Å) and four longer (3.12 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Th, and five Al atoms. There are four shorter (3.18 Å) and two longer (3.31 Å) Mg–Mg bond lengths. The Mg–Th bond length is 3.60 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.19 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Th, and five Al atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Th bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.79–3.21 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Th, and twelve Al atoms. The Mg–Th bond length is 3.39 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.25 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.31 Å. Th is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.25 Å) and three longer (3.26 Å) Th–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.67 Å) and two longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Th, and three Al atoms. Both Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Th, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.82 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga4Cu9 by Materials Project

Cu9Ga4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.76 Å. All Cu–Ga bond lengths are 2.75 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.79 Å. There are a spread of Cu–Ga bond distances ranging from 2.53–2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. All Cu–Cu bond lengths are 2.67 Å. There are three shorter (2.57 Å) and three longer (2.62 Å) Cu–Ga bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Ga atoms. There are three shorter (2.58 Å) and three longer (2.60 Å) Cu–Cu bond lengths. All Cu–Ga bond lengths are 2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to nine Cu and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.48 Å. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six Ga atoms. The Cu–Cu bond length is 2.51 Å. There are four shorter (2.54 Å) and two longer (2.83 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg17Al11 by Materials Project

LiMg17Al11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Li–Mg bond distances ranging from 2.93–3.21 Å. There are one shorter (2.71 Å) and two longer (2.76 Å) Li–Al bond lengths. There are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are three shorter (3.04 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are four shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are two shorter (3.00 Å) and two longer (3.19 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Li, four Mg, and eleven Al atoms. There are two shorter (3.11 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.91–3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.23 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to one Li, four Mg, and five Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Li, eight Mg, and two equivalent Al atoms. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, eight Mg, and two Al atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12V by Materials Project

Mg16VAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one V, and twelve Al atoms. All Mg–Mg bond lengths are 3.13 Å. The Mg–V bond length is 2.86 Å. There are three shorter (3.14 Å) and nine longer (3.20 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.10–3.14 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.15 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one V, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.23 Å) Mg–Mg bond lengths. The Mg–V bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.14 Å. V is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All V–Al bond lengths are 2.88 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one V, and three Al atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(Mg4Al3)4 by Materials Project

Gd(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.35 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.12 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Gd, and twelve Al atoms. The Mg–Gd bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.23 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Gd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.28 Å. The Mg–Gd bond length is 3.57 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.24 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Mg, one Gd, and five Al atoms. There are two shorter (3.11 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Gd bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.83–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.32 Å. Gd is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are three shorter (3.19 Å) and six longer (3.22 Å) Gd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Gd, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Gd, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Mg4Al3)4 by Materials Project

Lu(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.38 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Lu, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. The Mg–Lu bond length is 3.60 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Lu, and twelve Al atoms. The Mg–Lu bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.26 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Lu, and five Al atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Lu bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.13 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.34 Å. Lu is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.20 Å) and three longer (3.21 Å) Lu–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Lu, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Lu, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11In by Materials Project

Mg17InAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.11 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to four Mg, one In, and eleven Al atoms. There are one shorter (3.14 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.32 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.30 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.03 Å) and two longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one In, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. The Mg–In bond length is 2.95 Å. There are two shorter (2.98 Å) and two longer (3.16 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.20 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, one In, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.24 Å. The Mg–In bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.29 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.23 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one In, and four Al atoms. There are two shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one In, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.11–3.19 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.92–3.22 Å. In is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.83 Å) and two longer (2.90 Å) In–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one In, and two equivalent Al atoms. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one In, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.81 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al8Fe5 by Materials Project

Fe5Al8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Fe and nine Al atoms. All Fe–Fe bond lengths are 2.69 Å. There are six shorter (2.54 Å) and three longer (2.59 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to three Fe and ten Al atoms. The Fe–Fe bond length is 2.47 Å. There are a spread of Fe–Al bond distances ranging from 2.52–2.83 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Fe and six Al atoms. There are three shorter (2.63 Å) and three longer (2.64 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to six Fe and five Al atoms. All Al–Al bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Bi by Materials Project

Mg16Al12Bi is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, five Al, and one Bi atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.14 Å. The Mg–Bi bond length is 3.55 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Bi atom. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.32 Å. The Mg–Bi bond length is 3.10 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Bi atom. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.19–3.28 Å. The Mg–Bi bond length is 3.21 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are four shorter (3.11 Å) and two longer (3.13 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.25 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.19 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Bi atom. There are one shorter (2.78 Å) and one longer (2.82 Å) Al–Al bond lengths. The Al–Bi bond length is 3.18 Å. Bi is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu(Mg4Al3)4 by Materials Project

Pu(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.44 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.15 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to three Mg and five Al atoms. Both Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.24 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Pu, and twelve Al atoms. The Mg–Pu bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.25 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pu, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. The Mg–Pu bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.10 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Mg and four Al atoms. There are a spread of Mg–Al bond distances ranging from 2.98–3.22 Å. Pu is bonded in a 12-coordinate geometry to four Mg and nine Al atoms. There are three shorter (3.18 Å) and six longer (3.20 Å) Pu–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to six Mg, one Pu, and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Pu, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(Mg4Al3)4 by Materials Project

Er(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Er, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Er bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.14 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Er, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Er bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Er, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. The Mg–Er bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.21 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.12 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.31 Å. Er is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.21 Å) and three longer (3.22 Å) Er–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Er, and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Er, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Ag4 by Materials Project

Li9Ag4 is gamma-brass-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to three Li and five Ag atoms. There are two shorter (2.86 Å) and one longer (2.97 Å) Li–Li bond lengths. There are a spread of Li–Ag bond distances ranging from 2.77–2.82 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to three Li and four Ag atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Ag bond distances ranging from 2.77–2.80 Å. In the third Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Ag atoms. There are a spread of Li–Li bond distances ranging from 2.81–2.95 Å. There are a spread of Li–Ag bond distances ranging from 2.79–3.03 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to six Li and five Ag atoms. There are a spread of Li–Li bond distances ranging from 2.77–3.00 Å. There are a spread of Li–Ag bond distances ranging from 2.73–3.11 Å. In the fifth Li site, Li is bonded in a 11-coordinate geometry to five Li and six Ag atoms. Both Li–Li bond lengths are 2.82 Å. There are a spread of Li–Ag bond distances ranging from 2.72–3.15 Å. In the sixth Li site, Li is bonded in a 11-coordinate geometry to six Li and five Ag atoms. The Li–Li bond length is 2.84 Å. There are a spread of Li–Ag bond distances ranging from 2.77–3.10 Å. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to six Li and three Ag atoms. There are two shorter (2.83 Å) and one longer (2.85 Å) Li–Ag bond lengths. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to nine Li and three Ag atoms. There are one shorter (2.96 Å) and two longer (2.97 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to eleven Li and two Ag atoms. The Ag–Ag bond length is 2.87 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to ten Li and three Ag atoms. The Ag–Ag bond length is 2.85 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to twelve Li and one Ag atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg18Al11 by Materials Project

Mg18Al11 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eleven Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.30 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.20 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to six Mg and three Al atoms. There are one shorter (2.92 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are one shorter (2.78 Å) and two longer (2.84 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.20 Å. There are two shorter (2.96 Å) and two longer (3.19 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.21 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.11 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.93–3.22 Å. In the tenth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.20 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.76 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.79 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to nine Mg and two Al atoms. The Al–Al bond length is 2.81 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.78 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the sixth Al site, Al is bonded in a 11-coordinate geometry to nine Mg and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Cd by Materials Project

Mg16CdAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Cd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.17 Å. The Mg–Cd bond length is 3.56 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.16 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Cd, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Cd bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.23 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Cd, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.16 Å. Cd is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms. All Cd–Al bond lengths are 3.10 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Cd, and three Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al8V5 by Materials Project

Al8V5 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to five V and seven Al atoms. There are a spread of V–V bond distances ranging from 2.64–2.76 Å. There are a spread of V–Al bond distances ranging from 2.59–2.71 Å. In the second V site, V is bonded in a 12-coordinate geometry to four V and eight Al atoms. There are a spread of V–V bond distances ranging from 2.59–2.85 Å. There are a spread of V–Al bond distances ranging from 2.61–2.75 Å. In the third V site, V is bonded in a distorted cuboctahedral geometry to three V and nine Al atoms. There are two shorter (2.59 Å) and one longer (2.64 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.64–2.80 Å. In the fourth V site, V is bonded in a 9-coordinate geometry to four V and nine Al atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.68–3.13 Å. In the fifth V site, V is bonded in a distorted q6 geometry to six V and six Al atoms. There are one shorter (2.62 Å) and two longer (2.68 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.63–2.72 Å. In the sixth V site, V is bonded in a distorted q6 geometry to seven V and five Al atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.62–2.74 Å. In the seventh V site, V is bonded in a distorted q6 geometry to eight V and four Al atoms. There are two shorter (2.63 Å) and two longer (2.72 Å) V–Al bond lengths. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to four V and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.05 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to three V and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to five V and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.11 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four V and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.89 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to four V and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.91 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to five V and six Al atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 10-coordinate geometry to five V and five Al atoms. The Al–Al bond length is 2.85 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to five V and eight Al atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four V and seven Al atoms. The Al–Al bond length is 2.64 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to four V and seven Al atoms.

36 MATERIALS SCIENCE↗